6438982 -OEChem-04262408003D 85 87 0 1 0 0 0 0 0999 V2000 9.1633 -3.1147 -1.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7092 -0.2646 -0.2249 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8040 2.2681 -1.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9651 -0.7729 -2.5639 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1289 -3.5365 2.3185 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5523 1.3845 0.9128 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7046 0.3572 0.7709 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5249 0.7508 -0.0578 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9898 -1.0102 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5423 -0.7352 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 2.8087 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8139 0.4331 1.8102 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2329 1.5245 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 1.4589 2.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 3.4694 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 3.0309 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 -0.6610 1.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4335 1.8326 1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 0.9626 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5795 -0.6708 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5849 -1.8243 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 1.7263 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2946 -1.9777 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4244 1.1644 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6792 1.9971 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1584 -0.7644 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3136 -2.2752 -2.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6306 -0.2826 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5914 1.5227 -1.4547 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5980 -0.8093 -1.2836 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8903 0.0183 -1.3597 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0520 -1.1006 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0587 -1.6389 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9092 -1.9069 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3287 -3.3645 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 0.5062 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 0.8100 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 -1.6990 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 -1.4869 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 -1.3676 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -0.9599 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 3.4697 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8355 2.8049 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 0.2525 2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 0.4717 2.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 2.0638 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7751 1.9155 3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9109 4.5599 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 3.2280 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1324 3.4278 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2561 3.5042 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6478 -0.5466 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 -1.6435 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 2.5746 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3401 1.8249 2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7337 2.1730 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 -0.1150 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8354 -0.7861 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0902 0.2840 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3444 -1.7080 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0763 -2.7691 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 2.8100 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 3.0607 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2166 1.9474 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8830 -0.5621 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5578 0.1358 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7431 -0.9490 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6556 -1.4272 -2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6933 -3.1462 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8475 -2.5240 -3.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1069 1.7405 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 -1.8737 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4638 -0.2535 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6291 -3.2152 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 -2.1697 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 -0.7431 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3673 1.9519 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 -1.1599 -3.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6069 -1.9197 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1936 -2.2908 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3647 -1.6104 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7953 -1.2593 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9103 -3.6749 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4572 -4.0203 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9167 -2.9752 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 74 1 0 0 0 0 2 31 1 0 0 0 0 2 33 1 0 0 0 0 3 29 1 0 0 0 0 3 77 1 0 0 0 0 4 30 1 0 0 0 0 4 78 1 0 0 0 0 5 35 1 0 0 0 0 5 85 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 15 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 44 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 22 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 24 2 0 0 0 0 22 62 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 29 31 1 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 34 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 35 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 M END > 6438982 > 1.2 > 1 11 25 26 29 15 22 27 18 21 28 13 12 4 16 6 24 8 7 14 17 20 3 9 2 10 23 19 5 > 28 1 -0.68 13 -0.28 16 0.14 19 -0.15 2 -0.56 22 -0.15 23 0.28 24 -0.14 25 0.14 28 -0.14 29 0.28 3 -0.68 30 0.42 31 0.28 32 -0.3 33 0.28 35 0.28 4 -0.68 5 -0.68 57 0.15 62 0.15 74 0.4 75 0.15 76 0.15 77 0.4 78 0.4 8 0.14 85 0.4 > 12 > 15 1 1 acceptor 1 1 donor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 23 26 27 hydrophobe 4 12 17 20 21 hydrophobe 5 6 7 8 9 10 rings 6 24 25 28 29 30 31 rings 6 6 8 11 13 15 16 rings > 35 > 7 > 0 > 2 > 0 > 0 > 1 > 1 > 0062404600000001 > 109.8893 > 76.198 > 10533779 47 18060707194771071714 11456790 92 16988850492495013571 11672396 43 18342176687187791811 11761917 87 17703797989949584710 11828532 37 18411705392150872990 13673619 4 17917424286491399936 13782708 43 17917419892644747948 14117953 113 18340753854706761469 14556957 393 17023758780297532876 15183329 4 15285631071379824681 15352257 5 17703503321244511958 15510800 12 18341618117911439386 16991971 28 18411697677877834996 18608769 82 18115300211481848875 19315958 150 17845924235032408080 20105231 36 18410013247513259315 2026 5 18058450911961316190 20982279 24 17917442982025422038 21267235 1 18410572894372429737 21781051 124 18411705396182271446 21792934 111 10519716574990201296 23522609 53 16082487739876484676 23559900 14 18338217371639410297 23569943 247 17680409070875671266 23576562 1 17676775352412867116 25269216 80 17458067071353612539 3383291 50 18187354489652303723 4461854 278 18130507538887901399 54039377 194 18412830196355803855 6289498 60 12247683794179156195 636775 8 18259708908579318419 9831232 110 18130784500728579334 > 690.94 29.51 3.77 1.99 0.68 0.29 -0.05 32.92 3.66 -1.35 -0.25 0.49 0.79 7.23 > 1410.884 > 399.7 > 2 5 10 $$$$